1-methyl-2-oxo-8-[3-(pyridin-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 407907
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCc1ccncc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C18H23N3O4/c1-20-16(23)12-14(17(24)25)18(20)6-10-21(11-7-18)15(22)3-2-13-4-8-19-9-5-13/h4-5,8-9,14H,2-3,6-7,10-12H2,1H3,(H,24,25)
• InChIKey: FGAFIMHMHRSUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-8-[3-(pyridin-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-2-oxo-8-[3-(pyridin-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-2-oxo-8-[3-(4-pyridinyl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• 极化性: 34.903828 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.162729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.007986
• LogD (pH = 7.4): -3.6494513
• Log P: -1.7259048
• 摩尔折射率: 90.0184 cm^3

Provided by Chembridge

• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -1.75